(19R,23S,32S)-1,18-dihydroxy-12-[(2R)-1-[(4R)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl]-19-methoxy-15,17,21,23,29,35-hexamethyl-30-phenylsulfanyl-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-15,24,26,28-tetraene-2,3,10,14,20-pentone

C56H81NO12S — CID 91228191

About (19R,23S,32S)-1,18-dihydroxy-12-[(2R)-1-[(4R)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl]-19-methoxy-15,17,21,23,29,35-hexamethyl-30-phenylsulfanyl-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-15,24,26,28-tetraene-2,3,10,14,20-pentone

(19R,23S,32S)-1,18-dihydroxy-12-[(2R)-1-[(4R)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl]-19-methoxy-15,17,21,23,29,35-hexamethyl-30-phenylsulfanyl-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-15,24,26,28-tetraene-2,3,10,14,20-pentone (PubChem CID 91228191) has the molecular formula C56H81NO12S and a molecular weight of 992.33 g/mol. Its IUPAC name is (19R,23S,32S)-1,18-dihydroxy-12-[(2R)-1-[(4R)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl]-19-methoxy-15,17,21,23,29,35-hexamethyl-30-phenylsulfanyl-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-15,24,26,28-tetraene-2,3,10,14,20-pentone.

Molecular Properties

• Compound Name: (19R,23S,32S)-1,18-dihydroxy-12-[(2R)-1-[(4R)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl]-19-methoxy-15,17,21,23,29,35-hexamethyl-30-phenylsulfanyl-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-15,24,26,28-tetraene-2,3,10,14,20-pentone
• PubChem CID: 91228191
• Molecular Formula: C56H81NO12S
• Molecular Weight: 992.33 g/mol
• Exact Mass: 991.55
• IUPAC Name: (19R,23S,32S)-1,18-dihydroxy-12-[(2R)-1-[(4R)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl]-19-methoxy-15,17,21,23,29,35-hexamethyl-30-phenylsulfanyl-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-15,24,26,28-tetraene-2,3,10,14,20-pentone
• SMILES: COC1CC(C[C@@H](C)C2CC(=O)C(C)=CC(C)C(O)[C@@H](OC)C(=O)C(C)C[C@H](C)C=CC=CC=C(C)C(Sc3ccccc3)C[C@@H]3CCC(C)C(O)(O3)C(=O)C(=O)N3CCCCC3C(=O)O2)CC[C@H]1O
• InChI: InChI=1S/C56H81NO12S/c1-34-18-12-10-13-19-35(2)49(70-43-20-14-11-15-21-43)32-42-25-23-40(7)56(65,69-42)53(62)54(63)57-27-17-16-22-44(57)55(64)68-47(37(4)30-41-24-26-45(58)48(31-41)66-8)33-46(59)36(3)29-39(6)51(61)52(67-9)50(60)38(5)28-34/h10-15,18-21,29,34,37-42,44-45,47-49,51-52,58,61,65H,16-17,22-28,30-33H2,1-9H3/t34-,37-,38?,39?,40?,41?,42+,44?,45-,47?,48?,49?,51?,52+,56?/m1/s1
• InChIKey: LPQQMYLTVAGKBC-ZCSXWOHASA-N
• XLogP: 8.33
• TPSA: 186.20 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 7
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	992.33
LogP ≤ 5	8.33
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (19R,23S,32S)-1,18-dihydroxy-12-[(2R)-1-[(4R)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl]-19-methoxy-15,17,21,23,29,35-hexamethyl-30-phenylsulfanyl-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-15,24,26,28-tetraene-2,3,10,14,20-pentone?

The IUPAC name of (19R,23S,32S)-1,18-dihydroxy-12-[(2R)-1-[(4R)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl]-19-methoxy-15,17,21,23,29,35-hexamethyl-30-phenylsulfanyl-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-15,24,26,28-tetraene-2,3,10,14,20-pentone (CID 91228191) is (19R,23S,32S)-1,18-dihydroxy-12-[(2R)-1-[(4R)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl]-19-methoxy-15,17,21,23,29,35-hexamethyl-30-phenylsulfanyl-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-15,24,26,28-tetraene-2,3,10,14,20-pentone.

What is the SMILES notation for (19R,23S,32S)-1,18-dihydroxy-12-[(2R)-1-[(4R)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl]-19-methoxy-15,17,21,23,29,35-hexamethyl-30-phenylsulfanyl-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-15,24,26,28-tetraene-2,3,10,14,20-pentone?

The canonical SMILES for (19R,23S,32S)-1,18-dihydroxy-12-[(2R)-1-[(4R)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl]-19-methoxy-15,17,21,23,29,35-hexamethyl-30-phenylsulfanyl-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-15,24,26,28-tetraene-2,3,10,14,20-pentone is COC1CC(C[C@@H](C)C2CC(=O)C(C)=CC(C)C(O)[C@@H](OC)C(=O)C(C)C[C@H](C)C=CC=CC=C(C)C(Sc3ccccc3)C[C@@H]3CCC(C)C(O)(O3)C(=O)C(=O)N3CCCCC3C(=O)O2)CC[C@H]1O.

What is the InChIKey of (19R,23S,32S)-1,18-dihydroxy-12-[(2R)-1-[(4R)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl]-19-methoxy-15,17,21,23,29,35-hexamethyl-30-phenylsulfanyl-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-15,24,26,28-tetraene-2,3,10,14,20-pentone?

The InChIKey is LPQQMYLTVAGKBC-ZCSXWOHASA-N. The full InChI is InChI=1S/C56H81NO12S/c1-34-18-12-10-13-19-35(2)49(70-43-20-14-11-15-21-43)32-42-25-23-40(7)56(65,69-42)53(62)54(63)57-27-17-16-22-44(57)55(64)68-47(37(4)30-41-24-26-45(58)48(31-41)66-8)33-46(59)36(3)29-39(6)51(61)52(67-9)50(60)38(5)28-34/h10-15,18-21,29,34,37-42,44-45,47-49,51-52,58,61,65H,16-17,22-28,30-33H2,1-9H3/t34-,37-,38?,39?,40?,41?,42+,44?,45-,47?,48?,49?,51?,52+,56?/m1/s1.

What are the key properties of (19R,23S,32S)-1,18-dihydroxy-12-[(2R)-1-[(4R)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl]-19-methoxy-15,17,21,23,29,35-hexamethyl-30-phenylsulfanyl-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-15,24,26,28-tetraene-2,3,10,14,20-pentone?

(19R,23S,32S)-1,18-dihydroxy-12-[(2R)-1-[(4R)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl]-19-methoxy-15,17,21,23,29,35-hexamethyl-30-phenylsulfanyl-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-15,24,26,28-tetraene-2,3,10,14,20-pentone has a molecular weight of 992.33 g/mol, XLogP of 8.33, 7 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (19R,23S,32S)-1,18-dihydroxy-12-[(2R)-1-[(4R)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl]-19-methoxy-15,17,21,23,29,35-hexamethyl-30-phenylsulfanyl-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-15,24,26,28-tetraene-2,3,10,14,20-pentone is sourced from PubChem (CID 91228191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).